1-(1-Hydroxy-5,7,8-trimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl acetate

Details

• Internal ID: 56ed237e-b393-46c1-960e-67f31da07320
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 1-(1-hydroxy-5,7,8-trimethoxy-3,4-dioxonaphthalen-2-yl)propan-2-yl acetate
• InChI: InChI=1S/C18H20O8/c1-8(26-9(2)19)6-10-15(20)14-13(17(22)16(10)21)11(23-3)7-12(24-4)18(14)25-5/h7-8,20H,6H2,1-5H3
• InChI Key: BBMJALGKCLSLAE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₈
• Molecular Weight: 364.30 g/mol
• Exact Mass: 364.11581759 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.6699	66.99%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6857	68.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.8532	85.32%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6079	60.79%
P-glycoprotein inhibitior	-	0.6880	68.80%
P-glycoprotein substrate	-	0.7092	70.92%
CYP3A4 substrate	+	0.5228	52.28%
CYP2C9 substrate	-	0.7992	79.92%
CYP2D6 substrate	-	0.8608	86.08%
CYP3A4 inhibition	-	0.8318	83.18%
CYP2C9 inhibition	-	0.7356	73.56%
CYP2C19 inhibition	-	0.7653	76.53%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	+	0.5309	53.09%
CYP2C8 inhibition	-	0.6461	64.61%
CYP inhibitory promiscuity	-	0.6829	68.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9124	91.24%
Carcinogenicity (trinary)	Non-required	0.5964	59.64%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7909	79.09%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7066	70.66%
Micronuclear	+	0.5859	58.59%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	-	0.6645	66.45%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5785	57.85%
Acute Oral Toxicity (c)	III	0.4092	40.92%
Estrogen receptor binding	+	0.8868	88.68%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5374	53.74%
Glucocorticoid receptor binding	+	0.8107	81.07%
Aromatase binding	-	0.5427	54.27%
PPAR gamma	+	0.7119	71.19%
Honey bee toxicity	-	0.8678	86.78%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9924	99.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.11%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.80%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.74%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.19%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.35%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.07%	89.00%
CHEMBL2535	P11166	Glucose transporter	86.96%	98.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.54%	92.68%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.32%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.61%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.57%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.50%	89.50%
CHEMBL4040	P28482	MAP kinase ERK2	81.32%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90477921
• LOTUS: LTS0144054
• wikiData: Q104922846